7PTH

C54S mutant of choline-sulfatase from E. meliloti CECT4857 bound to choline

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D (A, B, C, D)	Choline sulfatase	polymer	520	59495.6	4	UniProt (A0A410NSD4) Pfam (PF00884) Pfam (PF12411) UniProt (by SIFTS) (O69787)	Rhizobium meliloti (Ensifer meliloti Sinorhizobium meliloti)
2	E, G, K, O (A, B, C, D)	CHOLINE ION	non-polymer		104.2	4	Chemie (CHT)
3	F, J, N, Q (A, B, C, D)	CALCIUM ION	non-polymer		40.1	4	Chemie (CA)
4	H, I (B)	ACETATE ION	non-polymer		59.0	2	Chemie (ACT)
5	L, P (C, D)	1,2-ETHANEDIOL	non-polymer		62.1	2	Chemie (EDO)
6	M (C)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	1	Chemie (PEG)
7	R, S, T, U (A, B, C, D)	water	water		18.0	2143	Chemie (HOH)

Sequence modifications

A, B, C, D: 1 - 512 (UniProt: A0A410NSD4)

PDB	External Database	Details
Ser 54	Cys 54	engineered mutation
Gly 513	-	expression tag
Ser 514	-	expression tag
His 515	-	expression tag
His 516	-	expression tag
His 517	-	expression tag
His 518	-	expression tag
His 519	-	expression tag
His 520	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	237982.2
Non-Polymers*	Number of molecules	13
	Total formula weight	925.3
All*	Total formula weight	238907.5

*Water molecules are not included.